2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C48H56F2N10O7 — CID 138727198

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138727198) has the molecular formula C48H56F2N10O7 and a molecular weight of 923.03 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138727198
• Molecular Formula: C48H56F2N10O7
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.43
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(C)(C)COCCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21
• InChI: InChI=1S/C48H56F2N10O7/c1-48(2,28-65-20-4-6-30-11-14-37-39(22-30)58(3)47(64)60(37)38-15-16-41(61)56-45(38)63)29-66-21-5-18-51-24-31-9-12-34(13-10-31)59-26-35(42(57-59)43(49)50)54-44(62)36-27-67-46(55-36)33-17-19-52-40(23-33)53-25-32-7-8-32/h9-14,17,19,22-23,26-27,32,38,43,51H,4-8,15-16,18,20-21,24-25,28-29H2,1-3H3,(H,52,53)(H,54,62)(H,56,61,63)
• InChIKey: XUXNYUAYBNCBQE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 201.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138727198) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(C)(C)COCCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is XUXNYUAYBNCBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F2N10O7/c1-48(2,28-65-20-4-6-30-11-14-37-39(22-30)58(3)47(64)60(37)38-15-16-41(61)56-45(38)63)29-66-21-5-18-51-24-31-9-12-34(13-10-31)59-26-35(42(57-59)43(49)50)54-44(62)36-27-67-46(55-36)33-17-19-52-40(23-33)53-25-32-7-8-32/h9-14,17,19,22-23,26-27,32,38,43,51H,4-8,15-16,18,20-21,24-25,28-29H2,1-3H3,(H,52,53)(H,54,62)(H,56,61,63).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 923.03 g/mol, XLogP of 6.74, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-2,2-dimethylpropoxy]propylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).